3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(2S)-2,3-dihydroxypropoxy]benzimidazol-1-yl]thiophene-2-carboxamide

C23H22ClN3O5S — CID 25263120

IUPAC3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(2S)-2,3-dihydroxypropoxy]benzimidazol-1-yl]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3ccc(OC[C@@H](O)CO)cc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C23H22ClN3O5S/c1-13(16-4-2-3-5-17(16)24)32-20-9-21(33-22(20)23(25)30)27-12-26-18-7-6-15(8-19(18)27)31-11-14(29)10-28/h2-9,12-14,28-29H,10-11H2,1H3,(H2,25,30)/t13-,14+/m1/s1
InChIKeyJVAPIYLPNKDKAQ-KGLIPLIRSA-N
MW487.97 g/mol
LogP3.71
Rot. Bonds9

About 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(2S)-2,3-dihydroxypropoxy]benzimidazol-1-yl]thiophene-2-carboxamide

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(2S)-2,3-dihydroxypropoxy]benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 25263120) has the molecular formula C23H22ClN3O5S and a molecular weight of 487.97 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(2S)-2,3-dihydroxypropoxy]benzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(2S)-2,3-dihydroxypropoxy]benzimidazol-1-yl]thiophene-2-carboxamide
PubChem CID25263120
Molecular FormulaC23H22ClN3O5S
Molecular Weight487.97 g/mol
Exact Mass487.10
IUPAC Name3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(2S)-2,3-dihydroxypropoxy]benzimidazol-1-yl]thiophene-2-carboxamide
SMILESC[C@@H](Oc1cc(-n2cnc3ccc(OC[C@@H](O)CO)cc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C23H22ClN3O5S/c1-13(16-4-2-3-5-17(16)24)32-20-9-21(33-22(20)23(25)30)27-12-26-18-7-6-15(8-19(18)27)31-11-14(29)10-28/h2-9,12-14,28-29H,10-11H2,1H3,(H2,25,30)/t13-,14+/m1/s1
InChIKeyJVAPIYLPNKDKAQ-KGLIPLIRSA-N
XLogP3.71
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(2S)-2,3-dihydroxypropoxy]benzimidazol-1-yl]thiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(2S)-2,3-dihydroxypropoxy]benzimidazol-1-yl]thiophene-2-carboxamide (CID 25263120) is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(2S)-2,3-dihydroxypropoxy]benzimidazol-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(2S)-2,3-dihydroxypropoxy]benzimidazol-1-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(2S)-2,3-dihydroxypropoxy]benzimidazol-1-yl]thiophene-2-carboxamide is C[C@@H](Oc1cc(-n2cnc3ccc(OC[C@@H](O)CO)cc32)sc1C(N)=O)c1ccccc1Cl.
What is the InChIKey of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(2S)-2,3-dihydroxypropoxy]benzimidazol-1-yl]thiophene-2-carboxamide?
The InChIKey is JVAPIYLPNKDKAQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H22ClN3O5S/c1-13(16-4-2-3-5-17(16)24)32-20-9-21(33-22(20)23(25)30)27-12-26-18-7-6-15(8-19(18)27)31-11-14(29)10-28/h2-9,12-14,28-29H,10-11H2,1H3,(H2,25,30)/t13-,14+/m1/s1.
What are the key properties of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(2S)-2,3-dihydroxypropoxy]benzimidazol-1-yl]thiophene-2-carboxamide?
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(2S)-2,3-dihydroxypropoxy]benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 487.97 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[(2S)-2,3-dihydroxypropoxy]benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 25263120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).